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-2.544 -1.9284 0.2809 1.4968 1.7939 0.6503 -0.426 -1.5213 -1.2348 0.0456 -2.0665 -1.3278 0.4771 -0.1994 -0.8373 1.179 2.1913 -0.809 0.9481 2.342 0.5841 1.5186 2.3274 0.9737 2.4284 -1.4179 -0.1843 -1.6532 -2.3551 2.6414 4.0612 -2.3728 -3.0173 -1.5966 4.1876 1.7636 -2.025 0.1398 0.772 1.1321 -2.2797 -1.6963 -2.6372 -1.0248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043069EB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 114.7546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18115014299118314642 10258705 36 18128268787696298502 11374522 155 10591504823298071171 117089 54 18337116752041304133 12061779 8 12823004396247950960 12717326 120 18339078169648934426 13782708 43 18343580720650514624 13947947 140 18341336664788808601 14201967 108 18335419092903234851 14344974 204 18410570656937275890 15399244 9 18334585663041797739 15773879 53 18334294283659349810 16993427 108 18337946913654298753 19301676 85 18042402611956385843 19841028 212 18263644121088324113 21814621 53 17559101070424195216 24893989 43 18336829792892782694 25242607 90 18269833276451749531 406291 66 18334851775357489043 45377200 153 18267032669758851228 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 875.8 34.91 8.71 2.81 9.99 4.6 -0.54 -58.75 -2.65 13.08 3.68 -9.33 -3.57 2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1839.795 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 492.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 422 258 42 289 151 254 152 44 351 168 339 33 299 408 67 77 251 313 297 290 403 165 137 248 123 356 381 404 127 252 203 388 242 154 317 81 358 359 285 345 302 141 269 303 244 328 240 427 24 305 166 162 255 402 307 318 321 158 315 213 232 116 191 390 429 10 432 316 270 420 146 29 304 364 39 138 78 157 189 228 412 335 247 171 64 367 389 201 187 405 225 416 401 223 188 411 103 349 393 238 424 385 17 190 155 184 19 76 311 3 200 35 63 253 83 6 143 261 291 221 135 192 260 215 164 23 400 243 352 68 118 14 133 306 386 90 377 40 47 406 344 421 107 207 325 239 418 273 34 366 5 337 89 49 347 119 65 147 115 134 121 86 87 183 199 281 395 360 104 126 343 322 180 423 332 108 195 330 214 139 373 94 111 218 380 93 319 160 355 110 415 22 45 275 132 62 379 265 334 92 96 12 237 194 197 268 196 95 38 217 170 397 331 80 30 286 16 314 262 235 354 296 369 256 58 57 31 342 193 205 263 53 84 419 430 279 206 336 348 300 128 229 149 212 56 433 394 259 370 363 198 216 392 142 382 140 301 282 294 153 159 208 309 209 284 341 204 245 13 109 106 391 413 120 102 21 113 52 175 181 383 230 374 70 298 74 414 280 178 210 234 396 150 324 338 399 69 227 59 224 144 226 136 378 346 220 312 340 376 161 36 105 182 131 97 2 361 185 114 85 431 387 276 79 236 41 173 288 61 28 274 257 46 32 241 148 55 287 295 60 365 350 264 37 310 26 410 163 11 66 246 122 266 250 211 384 368 112 27 167 50 357 117 156 353 129 425 202 308 233 101 98 82 326 18 417 426 222 323 176 174 329 320 91 172 72 327 43 99 7 88 278 179 249 125 15 372 375 8 371 177 283 51 293 272 186 145 277 100 362 219 20 292 169 71 428 271 9 130 409 398 231 4 333 48 73 407 25 54 75 267 124 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.18 12 0.27 13 0.27 14 -0.14 15 0.27 17 0.14 19 0.3 2 -0.18 21 0.3 22 -0.15 23 -0.15 24 0.28 25 0.14 26 -0.14 27 -0.14 28 0.54 29 -0.15 3 -0.56 30 -0.15 31 0.28 32 0.09 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.43 40 0.18 41 -0.15 42 0.18 43 0.66 44 0.06 5 -0.57 6 -0.57 66 0.15 67 0.15 7 -0.81 72 0.15 73 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 9 0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 6 14 22 23 29 30 34 rings 6 26 35 36 40 41 42 rings 6 27 32 33 37 38 39 rings 6 7 9 10 11 12 13 rings 6 8 17 18 19 20 21 rings 44 1 0 1 0 0 0 0 1 1